N-[2-[[1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide

C23H31N3O3S — CID 66869175

IUPACN-[2-[[1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3ccccn3)CCC1)NCC2
InChIInChI=1S/C23H31N3O3S/c1-2-16-30(27,28)26-14-15-29-19-8-7-18-9-13-25-22(20(18)17-19)23(10-5-11-23)21-6-3-4-12-24-21/h3-4,6-8,12,17,22,25-26H,2,5,9-11,13-16H2,1H3
InChIKeyUTJFJGHQJHOAEZ-UHFFFAOYSA-N
MW429.59 g/mol
LogP3.10
Rot. Bonds9

About N-[2-[[1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide

N-[2-[[1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide (PubChem CID 66869175) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is N-[2-[[1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[[1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide
PubChem CID66869175
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC NameN-[2-[[1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3ccccn3)CCC1)NCC2
InChIInChI=1S/C23H31N3O3S/c1-2-16-30(27,28)26-14-15-29-19-8-7-18-9-13-25-22(20(18)17-19)23(10-5-11-23)21-6-3-4-12-24-21/h3-4,6-8,12,17,22,25-26H,2,5,9-11,13-16H2,1H3
InChIKeyUTJFJGHQJHOAEZ-UHFFFAOYSA-N
XLogP3.10
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide?
The IUPAC name of N-[2-[[1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide (CID 66869175) is N-[2-[[1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2-[[1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide?
The canonical SMILES for N-[2-[[1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide is CCCS(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3ccccn3)CCC1)NCC2.
What is the InChIKey of N-[2-[[1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide?
The InChIKey is UTJFJGHQJHOAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-2-16-30(27,28)26-14-15-29-19-8-7-18-9-13-25-22(20(18)17-19)23(10-5-11-23)21-6-3-4-12-24-21/h3-4,6-8,12,17,22,25-26H,2,5,9-11,13-16H2,1H3.
What are the key properties of N-[2-[[1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide?
N-[2-[[1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide has a molecular weight of 429.59 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide is sourced from PubChem (CID 66869175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).